[4-methyl-3-[2-[2-(methylamino)pyrimidin-5-yl]ethynyl]phenyl]-[3-(1-methylpiperidin-4-yl)-5-(trifluoromethyl)anilino]methanol

C28H30F3N5O — CID 162603669

IUPAC[4-methyl-3-[2-[2-(methylamino)pyrimidin-5-yl]ethynyl]phenyl]-[3-(1-methylpiperidin-4-yl)-5-(trifluoromethyl)anilino]methanol
SMILESCNc1ncc(C#Cc2cc(C(O)Nc3cc(C4CCN(C)CC4)cc(C(F)(F)F)c3)ccc2C)cn1
InChIInChI=1S/C28H30F3N5O/c1-18-4-6-22(12-21(18)7-5-19-16-33-27(32-2)34-17-19)26(37)35-25-14-23(13-24(15-25)28(29,30)31)20-8-10-36(3)11-9-20/h4,6,12-17,20,26,35,37H,8-11H2,1-3H3,(H,32,33,34)
InChIKeyVHAIBAZIQJCTME-UHFFFAOYSA-N
MW509.58 g/mol
LogP5.16
Rot. Bonds5

About [4-methyl-3-[2-[2-(methylamino)pyrimidin-5-yl]ethynyl]phenyl]-[3-(1-methylpiperidin-4-yl)-5-(trifluoromethyl)anilino]methanol

[4-methyl-3-[2-[2-(methylamino)pyrimidin-5-yl]ethynyl]phenyl]-[3-(1-methylpiperidin-4-yl)-5-(trifluoromethyl)anilino]methanol (PubChem CID 162603669) has the molecular formula C28H30F3N5O and a molecular weight of 509.58 g/mol. Its IUPAC name is [4-methyl-3-[2-[2-(methylamino)pyrimidin-5-yl]ethynyl]phenyl]-[3-(1-methylpiperidin-4-yl)-5-(trifluoromethyl)anilino]methanol.

Molecular Properties

Compound Name[4-methyl-3-[2-[2-(methylamino)pyrimidin-5-yl]ethynyl]phenyl]-[3-(1-methylpiperidin-4-yl)-5-(trifluoromethyl)anilino]methanol
PubChem CID162603669
Molecular FormulaC28H30F3N5O
Molecular Weight509.58 g/mol
Exact Mass509.24
IUPAC Name[4-methyl-3-[2-[2-(methylamino)pyrimidin-5-yl]ethynyl]phenyl]-[3-(1-methylpiperidin-4-yl)-5-(trifluoromethyl)anilino]methanol
SMILESCNc1ncc(C#Cc2cc(C(O)Nc3cc(C4CCN(C)CC4)cc(C(F)(F)F)c3)ccc2C)cn1
InChIInChI=1S/C28H30F3N5O/c1-18-4-6-22(12-21(18)7-5-19-16-33-27(32-2)34-17-19)26(37)35-25-14-23(13-24(15-25)28(29,30)31)20-8-10-36(3)11-9-20/h4,6,12-17,20,26,35,37H,8-11H2,1-3H3,(H,32,33,34)
InChIKeyVHAIBAZIQJCTME-UHFFFAOYSA-N
XLogP5.16
TPSA73.31 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.58
LogP ≤ 55.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[[2-[3-[4-[(Dimethylamino)methyl]phenyl]anilino]pyrimidin-4-yl]amino]-1-phenylethanol
CID 44530121
3-[[4-[[2-Hydroxy-2-[2-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-2-yl]amino]benzonitrile
CID 44530268
3-[[4-[[2-Hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-2-yl]amino]benzonitrile
CID 44530272
2-[[2-(3-Methylanilino)pyrimidin-4-yl]amino]-1-[3-(trifluoromethyl)phenyl]ethanol
CID 44530274
2-[[2-(4-Methylanilino)pyrimidin-4-yl]amino]-1-[3-(trifluoromethyl)phenyl]ethanol
CID 44530275
2-[(2-Anilinopyrimidin-4-yl)amino]-1-[3-(trifluoromethyl)phenyl]ethanol
CID 44530280
3-[[4-[[2-Hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-2-yl]amino]benzonitrile
CID 44530282
2-[[2-(3-Methylanilino)pyrimidin-4-yl]amino]-1-[4-(trifluoromethyl)phenyl]ethanol
CID 44530284
2-[[2-(4-Methylanilino)pyrimidin-4-yl]amino]-1-[4-(trifluoromethyl)phenyl]ethanol
CID 44530285
2-[(2-Anilinopyrimidin-4-yl)amino]-1-[4-(trifluoromethyl)phenyl]ethanol
CID 44530290
N-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-3-ethyl-2-(hydroxymethyl)phenyl]acetamide
CID 44299594
2-[[2-[4-[3-[(Dimethylamino)methyl]phenyl]anilino]pyrimidin-4-yl]amino]-1-phenylethanol
CID 44530122

Frequently Asked Questions

What is the IUPAC name of [4-methyl-3-[2-[2-(methylamino)pyrimidin-5-yl]ethynyl]phenyl]-[3-(1-methylpiperidin-4-yl)-5-(trifluoromethyl)anilino]methanol?
The IUPAC name of [4-methyl-3-[2-[2-(methylamino)pyrimidin-5-yl]ethynyl]phenyl]-[3-(1-methylpiperidin-4-yl)-5-(trifluoromethyl)anilino]methanol (CID 162603669) is [4-methyl-3-[2-[2-(methylamino)pyrimidin-5-yl]ethynyl]phenyl]-[3-(1-methylpiperidin-4-yl)-5-(trifluoromethyl)anilino]methanol.
What is the SMILES notation for [4-methyl-3-[2-[2-(methylamino)pyrimidin-5-yl]ethynyl]phenyl]-[3-(1-methylpiperidin-4-yl)-5-(trifluoromethyl)anilino]methanol?
The canonical SMILES for [4-methyl-3-[2-[2-(methylamino)pyrimidin-5-yl]ethynyl]phenyl]-[3-(1-methylpiperidin-4-yl)-5-(trifluoromethyl)anilino]methanol is CNc1ncc(C#Cc2cc(C(O)Nc3cc(C4CCN(C)CC4)cc(C(F)(F)F)c3)ccc2C)cn1.
What is the InChIKey of [4-methyl-3-[2-[2-(methylamino)pyrimidin-5-yl]ethynyl]phenyl]-[3-(1-methylpiperidin-4-yl)-5-(trifluoromethyl)anilino]methanol?
The InChIKey is VHAIBAZIQJCTME-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F3N5O/c1-18-4-6-22(12-21(18)7-5-19-16-33-27(32-2)34-17-19)26(37)35-25-14-23(13-24(15-25)28(29,30)31)20-8-10-36(3)11-9-20/h4,6,12-17,20,26,35,37H,8-11H2,1-3H3,(H,32,33,34).
What are the key properties of [4-methyl-3-[2-[2-(methylamino)pyrimidin-5-yl]ethynyl]phenyl]-[3-(1-methylpiperidin-4-yl)-5-(trifluoromethyl)anilino]methanol?
[4-methyl-3-[2-[2-(methylamino)pyrimidin-5-yl]ethynyl]phenyl]-[3-(1-methylpiperidin-4-yl)-5-(trifluoromethyl)anilino]methanol has a molecular weight of 509.58 g/mol, XLogP of 5.16, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methyl-3-[2-[2-(methylamino)pyrimidin-5-yl]ethynyl]phenyl]-[3-(1-methylpiperidin-4-yl)-5-(trifluoromethyl)anilino]methanol is sourced from PubChem (CID 162603669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).